<p><span><strong>UCTP-REFINE Lab is a research group at the University of Chemistry and Technology Prague focused on sustainable waste valorization, chemical recycling, and the production of alternative feedstocks for chemicals and fuels. The team combines chemical engineering, catalysis, and advanced analytical chemistry to study the thermal and catalytic conversion of complex waste streams, particularly plastics, tires, and biomass, including pyrolysis and upgrading of resulting oils. A strong emphasis is placed on comprehensive characterization of feedstocks, intermediates, and products to link composition and process conditions with product quality and support the development of circular, resource-efficient technologies.</strong></span></p><h3><strong>PhD position Chemometric processing of GC×GC data from alternative fuels and oils produced via thermochemical conversion of biomass and plastics</strong></h3><h4><strong>Expected experience:</strong></h4><ul><li>Master's degree in chemistry or chemical engineering</li><li>Strong background in analytical chemistry and chemistry in general; a background in chemical engineering is beneficial</li><li>Experience with chromatography is mandatory.</li><li>Experience with <strong>chemometric data processing (e.g. in Python) </strong>and <strong>GC×GC</strong> is not required but is beneficial.</li><li><strong>Top-level English</strong>, both spoken and written, ideally proven by a certificate.</li></ul><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/refine_lab_equipment_33ff27095e.jpg" alt="UCTP-REFINE-lab: Process Gas Chromatograph with Electrolyzer" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_refine_lab_equipment_33ff27095e.jpg 208w," sizes="100vw" width="500" height="375"></p><h4><strong>Expected work:</strong></h4><ul><li>Close collaboration with all involved colleagues and relevant partners from the project consortium.</li><li>GC×GC analysis of complex samples utilizing FID, MS and NCD detectors.</li><li>The focus will be on alternative fuels and oils from thermochemical depolymerisation of biomass and plastics, as well as the samples after hydrotreating.</li><li>Advanced GC×GC data processing using chemometrics for prediction model development.</li><li>Participation also in sample production.</li><li>Contribution to project reports, publications, and conference presentations.</li></ul><h4><strong>What we offer:</strong></h4><ul><li>A young but fast-growing Team with strong international collaborations with academia and industry.</li><li>Top-level facilities and expertise in hydrotreating and liquid product analysis.</li><li>Work on a prospective topic in close collaboration with top EU companies as part of a demonstration EU project.</li><li>Competitive income, which level depends entirely on your activity and productivity.</li></ul><p><strong>Questions?</strong> Feel free to contact our students Adham (<strong>yaghia@vscht.cz</strong>) or Vít (<strong>vyskocit@vscht.cz</strong>).</p><ul><li><strong>Preferred start: </strong>early 2027</li><li><strong>Application deadline:</strong> 30th October 2026</li><li><strong>Funding:</strong> Fully funded PhD position as part of an upcoming HE project.</li></ul><p>If you are interested and meet the criteria, apply through the application form below.</p><blockquote><p class="cke-user_style-important"><a target="_blank" rel="noopener noreferrer" href="https://www.uctp-refine-lab.com/joining-our-team-form-gcxgc"><strong>Apply through this form</strong></a></p></blockquote>

PhD position Chemometric processing of GC×GC data from alternative fuels and oils

<p><strong>The integrity of sport depends on the ability to detect prohibited substances accurately, reliably and with confidence. However, as doping strategies become increasingly sophisticated, the analytical demands placed on anti-doping laboratories continue to evolve.</strong></p><p>Today’s laboratories must do more than test for a static list of known compounds. They need broad analytical strategies capable of addressing hundreds of substances across multiple chemical classes, identifying emerging threats and supporting defensible confirmation and reporting of adverse analytical findings.<br><br>For more than <strong>25 years</strong>, Thermo Fisher Scientific has worked globally with<strong> World Anti-Doping Agency </strong>(WADA)-accredited laboratories to advance the analytical science supporting modern anti-doping programs.</p><h3><strong>Anti-doping testing is a moving target</strong></h3><p>The World Anti-Doping Agency publishes an annually updated Prohibited List that provides a global framework for testing programs. Yet the list is non-exhaustive, meaning laboratories may also need to detect structurally related compounds and substances across several categories, with similar chemical structure and biological activity.<br><br>That creates a significant analytical challenge.<br><br>Anti-doping laboratories must be prepared to monitor a broad range of compounds while maintaining the sensitivity, specificity, and confidence required for both initial testing and confirmation.<br><br>At the same time, the landscape continues to change. Emerging substances, rapidly expanding doping strategies and new approaches to sample collection and analysis are creating multiple considerations for anti-doping laboratories to consider.<br><br>Dried blood spots (DBS), for example, have gained attention as a complementary approach to traditional urine and venous blood collection supporting applications such as detecting steroid esters and monitoring peptides. High-resolution mass spectrometry is also enabling laboratories to consider both targeted analysis and retrospective interrogation of previously acquired data as scientific knowledge and regulations evolve.</p><h3><strong>From screening to confident confirmation</strong></h3><p>No single analytical technique can address every anti-doping challenge.</p><p>With respect to chemical analysis of toxicologically relevant compounds, modern doping control laboratories employ complementary technologies—including liquid chromatography-mass spectrometry (LC-MS), gas chromatography-mass spectrometry (GC-MS) and isotope ratio mass spectrometry (IRMS)—depending on the compounds and analytical questions involved.</p><p>For initial testing, laboratories may need to efficiently screen biological samples for numerous prohibited substances spanning categories such as steroids, stimulants, metabolic modulators, diuretics, narcotics, cannabinoids and peptides.</p><p>When &nbsp;an initial Testing Procedure produces a result requiring confirmation, laboratories need analytical approaches capable of supporting confident confirmation.</p><p>This combination of broad screening and targeted confirmation has made mass spectrometry central to modern anti-doping science.</p><h3><strong>Expanding possibilities with LC-MS</strong></h3><p>High-resolution accurate-mass mass spectrometry can provide precise mass measurements while supporting comprehensive screening of known and suspected substances, while preserving information-rich data that can support investigation of emerging or previously untargeted compounds.</p><p>An important advantage of high-resolution mass spectrometry is the ability to revisit previously acquired data. As new substances, metabolites or other analytical targets are identified, laboratories can potentially re-process previously acquired full scan data (and any corresponding MSn experiment) without reanalyzing the original sample. This strategy is currently used by laboratories to support global re-testing programs.&nbsp;<br><br>Triple quadrupole <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/lcms/products?category=20&amp;manufacturerItems=3"><strong>LC-MS</strong></a> can complement these workflows by supporting sensitive, targeted quantitation and confirmation of prohibited substances.</p><p>Together, these approaches provide laboratories the flexibility needed to address today’s testing requirements while giving laboratories greater flexibility to respond to emerging analytical challenges.</p><h3><strong>The continuing role of GC-MS/MS</strong></h3><p>Gas chromatography coupled with triple quadrupole mass spectrometry remains an important technology in anti-doing laboratories, particularly for urinary steroid profiling and the screening and confirmation of anabolic- &nbsp;androgenic steroids and other GC-amenable prohibited substances.</p><p>GC-MS/MS can support both screening and confirmation while providing the sensitivity, selectivity and dymanic range required for screening and confirmatory analysis.</p><p>The <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/485"><strong>Thermo Scientific TSQ 9610 Triple Quadrupole GC-MS</strong></a> is designed to maximize sample throughput, helping laboratories address the demands of routine testing while maintaining analytical performance across a wide dynamic range. &nbsp;The TSQ 9610 incorporates NeverVent technology, designed to increase instrument uptime by reducing the disruption associated with routine source maintenance.</p><p>As anti-doping workflows evolve, bridging screening and confirmation together within robust analytical strategies can help laboratories respond efficiently to increasingly complex testing requirements.</p><h3><strong>When identifying a steroid isn’t enough</strong></h3><p>In some anti-doping investigations, simply detecting a compound does not provide the complete answer.</p><p>Testosterone, for example, can be produced naturally by the body or administered externally as an anabolic steroid. In cases where laboratories need to distinguish between endogenous and exogenous sources, isotope ratio mass spectrometry can provide another layer of information.</p><p>GC-IRMS can help laboratories determine whether selected urinary steroids are consistent with an endogenous or exogenous origin by comparing carbon isotope ratios.</p><p>The result is an analytical toolkit in which different technologies answer different questions—from broad screening and sensitive confirmation to determining the origin of a compound.</p><h3><strong>Putting advanced workflows into practice</strong></h3><p>Technology is only part of the equation. Real-world anti-doping laboratories also need to manage high sample volumes, turnaround expectations and continually changing analytical requirements.</p><p>At <strong>Laboratoire Anti-Dopage Français (LADF)</strong>, Director Dr. Magnus Ericsson and his team use advanced mass spectrometry workflows to support anti-doping testing.</p><p>According to Ericsson, integration of <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products?category=20&amp;manufacturerItems=3"><strong>Thermo Scientific TSQ</strong></a> and <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products?category=37&amp;manufacturerItems=3&amp;search=vanquish"><strong>Vanquish systems</strong></a> has helped enhance efficiency and turnaround while supporting more than <strong>40,000 sample</strong> analyses since 2023.</p><p>Experiences like these demonstrate how integrated analytical workflows can help laboratories translate advances in mass spectrometry into routine anti-doping operations.</p><h3><strong>Preparing for what comes next</strong></h3><p>Anti-doping science has advanced dramatically—from early testing approaches to today’s sophisticated, — mass spectrometry technologies; including but not limited to<strong> </strong><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/products?category=20&amp;manufacturerItems=3"><strong>GC-MS/MS</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/lcms/products?category=20&amp;manufacturerItems=3"><strong>LC-MS/MS</strong></a>, <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products?category=22&amp;manufacturerItems=3"><strong>high-resolution accurate-mass MS</strong></a><strong> </strong>and<a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/products?category=351&amp;manufacturerItems=3"><strong> isotope ratio MS</strong></a><strong> </strong>workflows.</p><p>But the science cannot stand still.</p><p>Emerging compounds, evolving regulations and increasingly sophisticated doping strategies mean laboratories must continually evaluate how they manage and process samples and then screen, identify, quantify and confirm prohibited substances.<br><br>The goal remains constant: provide accurate, high-quality analytical results that help protect the integrity of competition.</p><p>Explore the technologies, workflows and expert perspectives shaping the next generation of anti-doping testing in our comprehensive eBook, <strong>Upholding the Integrity of Sport</strong>.</p><blockquote><h5><a target="_blank" rel="noopener noreferrer" href="https://documents.thermofisher.com/TFS-Assets/CMD/brochures/eb-004467-cl-cmd-ms-antidoping-eb004467-na-en.pdf"><span><strong>Download the anti-doping eBook</strong></span></a></h5></blockquote><p><strong>Visit us on&nbsp;</strong><a target="_blank" rel="noopener noreferrer" href="https://www.linkedin.com/showcase/72003132/admin/dashboard/"><strong><u>LinkedIn:</u></strong></a>&nbsp;#AntiDoping #MassSpectrometry #SportsIntegrity #WADA</p>

Advancing Anti-Doping Science: Analytical Strategies for the Evolving Fight Against Doping

<p><strong>Our Library never stops expanding. What are the most recent contributions to LabRulezGCMS Library in the week of 26th October 2026? Check out new documents from the field of the gas phase, especially GC and GC/MS techniques!</strong></p><blockquote><p><span style="font-size:20px;">👉 </span><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/library"><span style="font-size:20px;"><strong>SEARCH THE LARGEST REPOSITORY OF DOCUMENTS ABOUT GCMS AND RELATED TECHNIQUES</strong></span></a></p></blockquote><blockquote><p><strong>👉 Need info about different analytical techniques?</strong> Peek into <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/library"><strong>LabRulezLCMS</strong></a> or <a target="_blank" rel="noopener noreferrer" href="https://icpms.labrulez.com/library"><strong>LabRulezICPMS</strong></a> libraries.</p></blockquote><h3><strong>1. LECO: Characterization and Comparison of Lavandin Essential Oil Aroma Profiles by Using Fast </strong><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/1097"><strong>GC-TOFMS</strong></a><strong> and </strong><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/1873"><strong>ChromaTOFSync</strong></a></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/pdf/PEGBTX_LAVANDIN_ESSENTIAL_OIL_SYNC_203_821_740_ocred_4f0b6542e3.pdf"><strong>Full PDF for download</strong></a></li></ul><section><div><div><div><div><div><div><p>The qualitative characterization of essential oil volatiles is commonly performed using GC-MS; however, conventional methods often rely on long capillary columns, slow oven temperature ramps, and helium as the carrier gas. These factors typically result in analysis times exceeding one hour, higher operational costs, and limited sample throughput. Detailed aroma profiling, such as for lavandin essential oil, is nonetheless critical for understanding complex chemical composition, identifying key aroma-active compounds, and assessing compositional variability between samples.&nbsp;</p><p>Fast GC-TOFMS, using hydrogen (H<sub>2</sub>) as the carrier gas, offers an effective solution for the rapid analysis of complex essential oil matrices. Optimized temperature programming and high oven heating rates significantly reduces analysis time while maintaining chromatographic resolution. The Pegasus BTX GC-TOFMS system generates highly detailed datasets, which are efficiently processed using ChromaTOF Sync software for automated peak detection, chromatographic alignment, and non-targeted comparison across multiple samples. Here three lavandin oil varieties (Lavandin Oil Abrialis, Grosso, and Super) were analyzed and compared using this workflow to investigate compositional differences and identify discriminant compounds, with selected results highlighting some relevant findings.</p><h4><strong>Experimental&nbsp;</strong></h4><p>Three varieties of lavandin essential oil samples, namely Abrialis, Grosso, and Super, were analyzed using fast GC-TOFMS (<a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/1097"><strong>LECO Pegasus BTX</strong></a>) after appropriate dilution in n-hexane. &nbsp;<a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/82"><strong>Auto Sampler - LECO L-PAL 3</strong></a>, Gas Chromatograph - <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/library?mainauthorItems=10&amp;search=8890"><strong>Agilent 8890</strong></a><strong>.</strong></p><h4><strong>Conclusions&nbsp;</strong></h4><p>This application note demonstrates that fast GC-TOFMS using the Pegasus BTX system is a powerful and reliable solution for the rapid characterization of lavandin essential oils. The use of H, and fast temperature programming dramatically reduces run time while maintaining analytical performance.&nbsp;</p><p>The integration of ChromaTOF Sync is critical for handling complex datasets, enabling efficient peak alignment, non-targeted profiling, and robust comparison of multiple samples. Together, this workflow supports rapid aroma profiling, identification of key discriminant compounds, and confident differentiation of lavandin essential oil varieties.</p><h3><strong>2. Shimadzu: Characterization and Temporal Monitoring of Volatile Organic Compounds (VOCs) Released in Response to Plant Stress</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/pdf/an_01_01240_en_d5914fb564.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>User Benefits</strong></h5><ul><li>MonoTrap is well suited for field sampling because it is easy to transfer and store, enabling collection of plant-derived VOCs.&nbsp;</li><li>Plant-derived VOCs can be analyzed without the complicated pretreatment procedure such as solvent extraction.&nbsp;</li><li>This analysis system is ideal for measuring time-dependent changes in VOCs associated with plant stress responses</li></ul><p>Plants release volatile organic compounds (VOCs) in response to stressors such as changes in growing conditions and physical damage. These VOCs are known to have various physiological functions, including repelling herbivorous insects, enhancing resistance against pathogens, and facilitating plant-to-plant communication. For example, green leaf volatiles (GLVs) are a group of fatty acid-derived C6 VOCs released in response to stressors such as herbivore damage and pathogenic infection, and are reported to play an important role in plant defense response.<sup>1) </sup>However, VOCs sampling from living plants is labor-intensive because collection equipment must be carried in the field.&nbsp;</p><p>This Application News describes the collection of VOCs released from plant leaves in response to cutting and ultraviolet stress using MonoTrap, followed by analysis using a thermal desorption GC-MS system. VOC profiles generated under different stress conditions were compared, and time-dependent changesin VOCs emissions were evaluated.</p><h4><strong>Advantages of MonoTrap&nbsp;</strong></h4><p>MonoTrap is an adsorbent consisting of a monolith silica substrate and characterized by its ability to efficiently collect VOCs. Its large surface area enables the adsorption of a wide range of compounds from small molecules to medium- and high-boiling point components. MonoTrap is compatible with various desorption techniques, including solvent extraction and thermal desorption. Because it is small in size, and easy to handle, MonoTrap is ideal for sampling in the field, offering excellent ease of use, transport, and storage, making it well suited for field sampling of VOCs and environmental gases. In this study, a MonoTrap RGC18 TD (Cat.No.:1050-74201, GL Sciences) designed for thermal desorption-based analysis was used. After VOC collection, the MonoTrap was simply placed in a glass thermal desorption tube for analysis (Fig. 2). This approach simplifies the workflow from sampling to analysis, and helps reduce the variability between operators.</p><h4><strong>Analysis Conditions&nbsp;</strong></h4><p>The MonoTrap was placed in a glass tube for thermal desorption, which was set in a TD-30R thermal desorption system.&nbsp;</p><ul><li><strong>GC Model:</strong> <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/library?mainauthorItems=1&amp;search=2030"><strong>Nexis GC-2030&nbsp;</strong></a></li><li><strong>MS Model: </strong><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/library?mainauthorItems=1&amp;search=QP2050"><strong>GCMS-QP2050</strong></a></li></ul><h4><strong>Conclusion&nbsp;</strong></h4><p>VOCs released from plant leaves in response to cutting and ultraviolet stress were collected using MonoTrap and analyzed by thermal desorption GC-MS system. The results showed that both the stress response compounds and the amounts of VOCs released varied depending on the stress conditions. GLVs such as 3-hexenal and 3-hexen-1-ol were detected under cutting stress. In addition, time-dependent changes in response compounds during UV irradiation were successfully monitored. MonoTrap for thermal desorption does not require complicated sample processing such as solvent extraction, and can be combined with a thermal desorption GC-MS system to streamline proceduresfrom sampling to qualitative analysis.</p><h3><strong>3. Waters Corporation: Analysis of Halogenated Flame Retardants Using Atmospheric Pressure Chemical Ionization GC-MS/MS</strong></h3><ul><li>Application note</li><li><a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/pdf/720009617_en_99b33dbd75.pdf"><strong>Full PDF for download</strong></a></li></ul><h5><strong>Benefits</strong></h5><ul><li>The ability of the atmospheric pressure gas chromatography APGC™ ionization source on the <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/554"><strong>Xevo™ TQ Absolute System</strong></a> to tolerate high carrier gas flow and an increased number of MRM transitions helps the implementation of the N2 carrier gas method using the same analytical column, reducing the need for reanalysis of samples, and contributes to a more matrix-independent method</li><li>Operator training is reduced to weeks from months through conversion of the method from a magnetic sector to a tandem quadrupole mass spectrometer</li><li>Use of a single, inexpensive, readily available gas for chromatographic separation, ionization and MS/MS fragmentation provides an overall simpler, more sustainable analysis</li></ul><p>Despite both voluntary and regulatory bans on the continued use of many HFRs, there remains a need to monitor for their presence in environmental matrices because of their previous widespread use, persistence, environmental transport, and potential toxicity. For decades, analysts have relied on magnetic sector EI GCHRMS instruments for this work due to the sensitivity, specificity and dynamic range they provide. In recent years, however, these systems have increasingly been hindered by inherent limitations of the technology such as slow acquisition rates, operational complexity and a lack of adaptability to more sustainable methods. Tandem quadrupole MS/MS is well established in its ability to perform highly accurate, precise and reproducible quantification of analytes in complex matrices across a wide dynamic range. Commercial GC-APCI systems have demonstrated highly sensitive analysis of persistent organic pollutants (POPs) for over a decade.1,2 Combining these two techniques in a single system has demonstrated the ability to replace magnetic sectors in challenging analyses such as dioxin and polychlorinated biphenyl (PCB) monitoring.3-5 In this work, a list of 21 HFRs was analyzed on a Xevo TQ Absolute Mass Spectrometer using the APGC ionization source with nitrogen (N2) carrier gas. A discussion of adapting existing methods for the use of N2 carrier gas is included, as well as a database of MRM transitions that were developed.</p><h4><strong>Experimental</strong></h4><p>The instrumental method for this work has been described previously.6 As in that method, a <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/all/products/554"><strong>Xevo TQ Absolute tandem quadrupole mass spectrometer</strong></a> coupled with an <a target="_blank" rel="noopener noreferrer" href="https://labrulez.com/en-us/gcms/library?mainauthorItems=10&amp;search=8890"><strong>8890 gas chromatograph (Agilent)</strong></a><strong> </strong>and fitted with the APGC ionization source was used for the measurements. The column was an Rtx®-1614, 15 m x 0.25 mm ID x 0.10 µm film (Restek) using an initial temperature of 110 °C then ramped to 210 °C at 10 °C/min, ramped to 260 °C at 20 °C/min held 1 minute, ramped to 310 °C at 10 °C/min, ramped to 330 °C at 40 °C/min with a final hold of 5 minutes for a total 24.5 minute runtime. One microliter pulsed splitless injections on the split/splitless (SSL) injector at 260 °C were used with a 0.5 minute pressure pulse to 20 psi. The use of a pressure pulse during injection is an important adaptation when converting He-based carrier gas methods to N2 carrier since the optimum linear velocity, and thus flowrate, for N2 is lower than He.</p><h4><strong>Conclusion&nbsp;</strong></h4><p>An all-nitrogen configuration with APGC on a Xevo TQ Absolute System was successfully applied to the analysis of HFRs by adapting a He carrier gas reference method previously used on magnetic sector EI GC-HRMS systems. Total runtime and separation efficiency of the N2 carrier gas method was comparable to the He-based reference method without the need for column scaling. This was achieved through the use of carrier gas flow ramping using flow rates that cannot be accommodated by conventional vacuum-source EI GC/MS systems.&nbsp;</p><p>The move to tandem quadrupole MS from high resolution MS updates the method for improved performance measures such as higher acquisition speeds and high specificity MS/MS while also requiring reduced training time and expertise as compared with magnetic sectors. Future work will investigate the method in more detail and explore the possible combination of HFRs and PBDEs into a single analytical method.</p></div></div></div></div></div></div></section>

News from LabRulezGCMS Library - Week 44, 2026

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UCTP-REFINE Lab is a research group at the University of Chemistry and Technology Prague focused on sustainable waste valorization, chemical recycling, and the production of alternative feedstocks for chemicals and fuels. 

UCTP-REFINE Lab

LECO ChromaTOF Identification Grading System

ChromaTOF Identification Grading System assigns confidence scores to GC×GC-HRTOFMS identifications using accurate mass, spectra, fragments, and retention indices for faster, defensible results.

<h3><strong>Bring the power of accurate mass and confidence to compound identification</strong></h3><p><strong>The LECO Identification Grading System™ (IGS™) is designed to simplify and accelerate data review by clearly indicating how confident you can be in each compound identification. By consolidating all available chemical evidence into a single, intuitive grading metric, IGS enables users to quickly justify identifications, report results with confidence, and make informed decisions on next analytical steps.</strong></p><p>IGS is tightly integrated with data generated by the Pegasus GC-HRT 4D platform and is especially powerful for non-targeted workflows, where large numbers of unknown or partially known compounds must be evaluated efficiently and objectively.</p><h3><strong>Key Features</strong></h3><p>The Identification Grading System leverages the full chemical information content produced by GC×GC-HRTOFMS to strengthen confidence in “unknown unknown” identification.</p><p><strong>Each compound identification is assigned a grade based on four independent criteria:</strong></p><ul><li>Presence and accurate mass of the molecular ion</li><li>Presence and strong spectral similarity score from a curated reference library</li><li>Accurate mass agreement of chemically reasonable fragment ion formulae associated with the library hit</li><li>Retention index agreement with the corresponding library entry</li></ul><p>The resulting numerical grade provides an immediate, transparent indicator of identification confidence—the higher the grade, the stronger the supporting evidence.</p><h3><strong>Theory of Operation</strong></h3><p>The full potential of confident identification is realized through the combined capabilities of comprehensive two-dimensional gas chromatography (GC×GC) and high-resolution time-of-flight mass spectrometry (TOFMS).</p><p>GC×GC separates co-eluting species that would otherwise interfere with spectral interpretation, producing significantly cleaner mass spectra. High-resolution TOFMS delivers accurate, unskewed mass spectra across the entire chromatographic peak, including extremely narrow second-dimension peaks. When combined with advanced deconvolution, this results in exceptionally high-quality spectral information.</p><p>Developed in response to the challenges highlighted by the U.S. EPA’s Non-Targeted Analysis Collaborative Trial (ENTACT), IGS directly addresses the time-consuming and subjective nature of traditional data review. It provides a systematic, evidence-based approach to filtering large result sets and focusing attention on the most reliable identifications.</p><h4><strong>Practical Impact in Non-Target Analysis</strong></h4><p>In GC×GC-TOFMS datasets from the EPA ENTACT challenge, unfiltered deconvolution can yield thousands of tentative identifications. Applying the IGS filter dramatically reduces this number, immediately highlighting the most confident matches and allowing analysts to focus on true unknowns with high priority.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/LECO_Identification_Grading_System_3_9b33a4d091.jpg" alt="LECO: Identification Grading System" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_LECO_Identification_Grading_System_3_9b33a4d091.jpg 245w," sizes="100vw" width="513" height="120"></p><p>In blind ENTACT samples, IGS correctly identified approximately 80% of known compounds introduced into the sample, demonstrating that the combination of GC×GC separation and high-resolution TOFMS is essential for high-confidence non-target identification.</p>

LECO ChromaTOF® Tile analytical software

ChromaTOF Tile enables rapid, statistically robust GC×GC-TOFMS data comparison using tiled heatmaps, reducing false positives and cutting data mining from days to minutes.

<p><strong>Turn Your Data into Chemistry</strong></p><p><strong>The volume of GC×GC-TOFMS data can quickly become overwhelming. Thousands of analytes across multiple tables may require months of pixel-level data mining, often complicated by false positives caused by normal chromatographic variation.</strong></p><p><strong>ChromaTOF Tile</strong> fundamentally changes how GC×GC data are compared and interpreted. Instead of evaluating individual pixels, the software statistically compares tiled regions of chromatograms. Truly significant differences rise immediately to the surface—allowing you to focus on chemical meaning rather than data hunting.</p><blockquote><p><i>“ChromaTOF Tile is an enabling technology that has reduced our peak picking time from 10 days to 10 minutes.”</i></p></blockquote><h3><strong>Designed for Sample Group Differentiation</strong></h3><p>Integrated heatmap tables provide instant visual feedback on relative intensities and variance. ChromaTOF Tile highlights differences between two or more sample classes, including:</p><ul><li>Biomarkers distinguishing healthy vs. diseased samples</li><li>Off-odor detection in food quality control</li><li>Environmental samples upstream/downstream of contamination sources</li><li>Petroleum samples from different geographic origins</li><li>Any complex GC×GC comparison where class differentiation matters</li></ul><h3><strong>Key Features</strong></h3><ul><li><strong>Stand-alone software</strong> designed to work in conjunction with <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/41"><span><strong>ChromaTOF</strong></span></a></li><li><strong>Rapid statistical comparison</strong> of GC×GC data sets</li><li><strong>Exportable tables and plots </strong>for efficient reporting</li><li><strong>Clean, library-searchable spectra generated</strong> from tiling</li><li><strong>Approximate trend quantification using</strong> tile areas</li><li><strong>Reduced false positives </strong>from chromatographic misalignment</li></ul><h3><strong>Theory of Operation</strong></h3><p><strong>The challenge:</strong> Comparing large sets of GC×GC chromatograms is slow and alignment-sensitive, often taking weeks or months even with automated tools.</p><p><strong>The solution:</strong> In collaboration with <span>Robert Synovec</span>, ChromaTOF Tile applies Fisher ratios to partition chromatograms into regions (“tiles”). Instead of pixel-by-pixel comparison, corresponding tiles are averaged and statistically evaluated.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/LECO_Chroma_TOF_Tile_analytical_software_816a8a7705.jpg" alt="LECO ChromaTOF® Tile analytical software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_LECO_Chroma_TOF_Tile_analytical_software_816a8a7705.jpg 245w," sizes="100vw" width="854" height="462"></p><p>The result is a set of intuitive heatmaps that immediately direct attention to regions of high variance and high analytical relevance—without altering the underlying data.</p><p><img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/LECO_Chroma_TOF_Tile_analytical_software_2_c3c8abd476.jpg" alt="LECO ChromaTOF® Tile analytical software" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_LECO_Chroma_TOF_Tile_analytical_software_2_c3c8abd476.jpg 245w," sizes="100vw" width="1045" height="566"></p>

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